Selloni A - Search Results

1

Testing the TPSS meta-generalized-gradient-approximation exchange-correlation functional in calculations of transition states and reaction barriers.

Kanai Y, Wang X, Selloni A, Car R. Kanai Y, et al. Among authors: selloni a. J Chem Phys. 2006 Dec 21;125(23):234104. doi: 10.1063/1.2403861. J Chem Phys. 2006. PMID: 17190544

2

Low- and high-temperature phases of a Pb monolayer on Ge(111) from ab initio molecular dynamics.

Ancilotto F, Selloni A, Car R. Ancilotto F, et al. Among authors: selloni a. Phys Rev B Condens Matter. 1994 Nov 15;50(20):15158-15165. doi: 10.1103/physrevb.50.15158. Phys Rev B Condens Matter. 1994. PMID: 9975868 No abstract available.

3

Surface phonons and dipole activity of Si(111)2 x 1 from ab initio calculations.

Ancilotto F, Selloni A, Andreoni W, Baroni S, Car R, Parrinello M. Ancilotto F, et al. Among authors: selloni a. Phys Rev B Condens Matter. 1991 Apr 15;43(11):8930-8933. doi: 10.1103/physrevb.43.8930. Phys Rev B Condens Matter. 1991. PMID: 9996562 No abstract available.

4

beta -phase of Pb on Ge(111): The competing roles of electronic bonding and thermal fluctuations.

Ancilotto F, Selloni A, Car R. Ancilotto F, et al. Among authors: selloni a. Phys Rev Lett. 1993 Nov 29;71(22):3685-3688. doi: 10.1103/PhysRevLett.71.3685. Phys Rev Lett. 1993. PMID: 10055046 No abstract available.

5

First-principles string molecular dynamics: an efficient approach for finding chemical reaction pathways.

Kanai Y, Tilocca A, Selloni A, Car R. Kanai Y, et al. Among authors: selloni a. J Chem Phys. 2004 Aug 22;121(8):3359-67. doi: 10.1063/1.1773159. J Chem Phys. 2004. PMID: 15303898

6

Surface reaction of alkynes and alkenes with H-Si(111): a density functional theory study.

Takeuchi N, Kanai Y, Selloni A. Takeuchi N, et al. Among authors: selloni a. J Am Chem Soc. 2004 Dec 8;126(48):15890-6. doi: 10.1021/ja046702w. J Am Chem Soc. 2004. PMID: 15571414

7

O2 and vacancy diffusion on rutile(110): pathways and electronic properties.

Tilocca A, Selloni A. Tilocca A, et al. Among authors: selloni a. Chemphyschem. 2005 Sep 5;6(9):1911-6. doi: 10.1002/cphc.200400570. Chemphyschem. 2005. PMID: 16080219

8

Competing mechanisms in the optically activated functionalization of the hydrogen-terminated Si(111) surface.

Kanai Y, Selloni A. Kanai Y, et al. Among authors: selloni a. J Am Chem Soc. 2006 Mar 29;128(12):3892-3. doi: 10.1021/ja058698+. J Am Chem Soc. 2006. PMID: 16551080

9

A theoretical study of biotin chemisorption on Si-SiC(001) surfaces.

Kanai Y, Cicero G, Selloni A, Car R, Galli G. Kanai Y, et al. Among authors: selloni a. J Phys Chem B. 2005 Jul 21;109(28):13656-62. doi: 10.1021/jp051360h. J Phys Chem B. 2005. PMID: 16852711

10

Role of molecular conjugation in the surface radical reaction of aldehydes with H-Si(111): first principles study.

Kanai Y, Takeuchi N, Car R, Selloni A. Kanai Y, et al. Among authors: selloni a. J Phys Chem B. 2005 Oct 13;109(40):18889-94. doi: 10.1021/jp0527610. J Phys Chem B. 2005. PMID: 16853431

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